Molecule ID: mol9645
SMILES: O=C(O)c1ncccc1O
InChI: InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.17 | IUPAC digitized pKa | 0 » -1 |
| 5.32 | QSARToolbox | 0 » -1 |
| 5.32 | QSARToolbox | 0 » -1 |
| 10.76 | IUPAC digitized pKa | -1 » -2 |
| 11.02 | QSARToolbox | -1 » -2 |